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	hartrees
Energy at 0K	-475.595239
Energy at 298.15K	-475.599057
HF Energy	-475.595239
Nuclear repulsion energy	93.493949

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3378	3069	10.99
2	A'	3333	3028	2.67
3	A'	3292	2991	2.96
4	A'	2854	2593	3.75
5	A'	1802	1638	43.69
6	A'	1550	1409	9.71
7	A'	1419	1289	2.74
8	A'	1177	1069	28.70
9	A'	973	884	7.90
10	A'	740	672	18.65
11	A'	407	370	4.12
12	A"	1101	1000	15.38
13	A"	1040	945	65.16
14	A"	657	597	17.26
15	A"	249	227	18.05

Atom	x (Å)	y (Å)
C1	1.268	1.115
C2	0.000	0.772
S3	-0.682	-0.865
H4	2.066	0.395
H5	1.546	2.153
H6	-0.773	1.519
H7	0.465	-1.546

	C1	C2	S3	H4	H5	H6	H7
C1		1.3138	2.7792	1.0750	1.0741	2.0807	2.7799
C2	1.3138		1.7731	2.1002	2.0731	1.0750	2.3638
S3	2.7792	1.7731		3.0232	3.7511	2.3853	1.3337
H4	1.0750	2.1002	3.0232		1.8331	3.0535	2.5164
H5	1.0741	2.0731	3.7511	1.8331		2.4043	3.8536
H6	2.0807	1.0750	2.3853	3.0535	2.4043		3.3052
H7	2.7799	2.3638	1.3337	2.5164	3.8536	3.3052

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	127.781	C1	C2	H6	120.831
C2	C1	H4	122.776	C2	C1	H5	120.155
C2	S3	H7	98.084	S3	C2	H6	111.388
H4	C1	H5	117.069

All results from a given calculation for CH₂CHSH (Ethenethiol)

using model chemistry: HF/TZVP

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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Number	Element	Mulliken
1	C	-0.271
2	C	-0.080
3	S	-0.074
4	H	0.112
5	H	0.109
6	H	0.145
7	H	0.060

	x	y	z	Total
	1.080	0.496	0.000	1.189
CHELPG
AIM
ESP

	x	y	z
x	7.298	1.490	0.000
y	1.490	6.648	0.000
z	0.000	0.000	3.565

<r²>	73.511
(<r²>)^1/2	8.574

All results from a given calculation for CH2CHSH (Ethenethiol)

using model chemistry: HF/TZVP

States and conformations

All results from a given calculation for CH₂CHSH (Ethenethiol)